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| Targets |
BMS-466442 targets the alanine serine cysteine transporter-1 (asc-1). Asc-1 is an amino acid transporter involved in the regulation of extracellular D-serine levels in the brain. D-serine is a co-agonist at the NMDA receptor, and its dysregulation is implicated in schizophrenia.
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| ln Vitro |
In human asc-1 expressing cells and primary cultures, BMS-466442 dose-dependently reduces asc-1 activity with IC50 values of 36.8 ± 11.6 nM and 19.7 ± 6.7 nM, respectively [1].
In vitro, BMS-466442 potently inhibits asc-1 with an IC50 of 11 nM. In human asc-1 expressing cells and primary cultures, it dose-dependently reduces asc-1 activity with IC50 values of 36.8 ± 11.6 nM and 19.7 ± 6.7 nM, respectively. It inhibits [³H]D-serine uptake into rat brain synaptosomes with an IC50 of 400 nM. |
| ln Vivo |
In vivo, BMS-466442 may be used in schizophrenia research. By inhibiting asc-1, it modulates extracellular D-serine levels and NMDA receptor function. Detailed in vivo efficacy data including effects on D-serine levels and behavior in animal models are available in preclinical literature. It is a tool compound for studying asc-1 biology.
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| Enzyme Assay |
In vitro transporter assays for BMS-466442 typically involve measuring the uptake of [³H]D-serine into cells expressing asc-1 or rat brain synaptosomes. Cells or synaptosomes are incubated with radiolabeled D-serine in the presence of varying concentrations of the compound. Uptake is measured by scintillation counting. IC50 values are calculated from dose-response curves. Selectivity over other transporters is assessed.
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| Cell Assay |
Cell-based assays for BMS-466442 involve culturing cells expressing human asc-1 in appropriate media. Cells are treated with BMS-466442 at concentrations ranging from 0.1 nM to 10 µM. D-serine uptake is measured using radiolabeled D-serine or by LC-MS/MS. Cytotoxicity is assessed by standard viability assays. Primary cultures may be used to assess activity in a more physiologically relevant context.
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| Animal Protocol |
In vivo animal experiments for BMS-466442 typically involve administration to rodent models via oral gavage or intraperitoneal injection. D-serine levels in the brain and cerebrospinal fluid are measured by LC-MS/MS. Behavioral assays relevant to schizophrenia may be performed. Pharmacokinetic parameters are evaluated by measuring compound levels in blood and brain tissue. Toxicity is assessed by monitoring body weight and behavior.
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| ADME/Pharmacokinetics |
BMS-466442 (molecular weight 538.59, formula C31H30N4O5) is a selective asc-1 inhibitor. It has a LogP of 4.33. It is soluble in DMSO. Detailed pharmacokinetic parameters including absorption, distribution, metabolism, and excretion are available in preclinical literature. Its ability to penetrate the blood-brain barrier is important for its CNS applications.
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| Toxicity/Toxicokinetics |
No detailed toxicology data are specifically available for BMS-466442 from the search results. As an asc-1 inhibitor, potential toxicity may include effects on NMDA receptor function and neurotransmission. Comprehensive toxicological evaluation including acute, subchronic, and genotoxicity studies has likely been conducted in preclinical development. The compound is for research use only.
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| References | |
| Additional Infomation |
BMS-466442 (CAS#: 1598424-76-0) is the first selective asc-1 inhibitor with an IC50 of 11 nM. It inhibits [³H]D-serine uptake into rat brain synaptosomes (IC50 = 400 nM). It may be used in schizophrenia research. Molecular weight: 538.59, formula: C31H30N4O5.
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| Molecular Formula |
C31H30N4O5
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|---|---|
| Molecular Weight |
538.593707561493
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| Exact Mass |
538.221
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| CAS # |
1598424-76-0
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| PubChem CID |
124082063
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| Appearance |
Off-white to yellow solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
827.3±65.0 °C at 760 mmHg
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| Flash Point |
454.1±34.3 °C
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| Vapour Pressure |
0.0±3.0 mmHg at 25°C
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| Index of Refraction |
1.630
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| LogP |
4.33
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
12
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| Heavy Atom Count |
40
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| Complexity |
818
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| Defined Atom Stereocenter Count |
1
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| SMILES |
COC1=C(C=C2C(=C1)C=C(N2)C(=O)N[C@@H](CC3=CN(C=N3)CC4=CC=CC=C4)C(=O)OC)OCC5=CC=CC=C5
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| InChi Key |
UUCAHZCMRZOTNF-MHZLTWQESA-N
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| InChi Code |
InChI=1S/C31H30N4O5/c1-38-28-14-23-13-26(33-25(23)16-29(28)40-19-22-11-7-4-8-12-22)30(36)34-27(31(37)39-2)15-24-18-35(20-32-24)17-21-9-5-3-6-10-21/h3-14,16,18,20,27,33H,15,17,19H2,1-2H3,(H,34,36)/t27-/m0/s1
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| Chemical Name |
methyl (2S)-3-(1-benzylimidazol-4-yl)-2-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]propanoate
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO: ~100 mg/mL (~185.7 mM; with ultrasonication)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.64 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), Clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (4.64 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), Clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.8567 mL | 9.2835 mL | 18.5670 mL | |
| 5 mM | 0.3713 mL | 1.8567 mL | 3.7134 mL | |
| 10 mM | 0.1857 mL | 0.9284 mL | 1.8567 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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